FMO DATABASE

FMODB ID: 3QL8L

Calculation Name: 3HR0-A-Xray372

Preferred Name: Conserved oligomeric Golgi complex subunit 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HR0

Chain ID: A

ChEMBL ID: CHEMBL4105733

UniProt ID: Q9H9E3

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2951039.613264
FMO2-HF: Nuclear repulsion	2851756.19229
FMO2-HF: Total energy	-99283.420974
FMO2-MP2: Total energy	-99574.315475

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:536:SER)

Summations of interaction energy for fragment #1(A:536:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-27.966	-28.552	18.573	-10.616	-7.371	-0.066

Interaction energy analysis for fragmet #1(A:536:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	538	ASP	-1	-0.792	-0.869	3.701	-3.958	-1.791	-0.017	-1.062	-1.088	0.006
4	A	539	GLU	-1	-0.867	-0.926	1.748	-29.018	-32.752	18.586	-9.122	-5.730	-0.073
5	A	540	ALA	0	0.045	0.025	3.622	0.916	1.790	0.005	-0.425	-0.454	0.001
6	A	541	LYS	1	0.776	0.866	5.106	1.868	1.975	-0.001	-0.007	-0.099	0.000
7	A	542	MET	0	0.004	-0.001	7.595	0.495	0.495	0.000	0.000	0.000	0.000
8	A	543	SER	0	-0.001	0.013	7.486	0.581	0.581	0.000	0.000	0.000	0.000
9	A	544	PHE	0	0.016	0.017	9.085	0.354	0.354	0.000	0.000	0.000	0.000
10	A	545	LEU	0	0.009	0.004	11.053	0.186	0.186	0.000	0.000	0.000	0.000
11	A	546	VAL	0	0.021	0.010	12.672	0.153	0.153	0.000	0.000	0.000	0.000
12	A	547	THR	0	-0.042	-0.028	12.183	0.135	0.135	0.000	0.000	0.000	0.000
13	A	548	LEU	0	-0.011	-0.005	14.824	0.100	0.100	0.000	0.000	0.000	0.000
14	A	549	ASN	0	0.020	0.009	16.875	0.112	0.112	0.000	0.000	0.000	0.000
15	A	550	ASN	0	-0.022	-0.011	17.914	0.071	0.071	0.000	0.000	0.000	0.000
16	A	551	VAL	0	0.029	0.019	18.585	0.049	0.049	0.000	0.000	0.000	0.000
17	A	552	GLU	-1	-0.838	-0.930	21.052	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	553	VAL	0	-0.010	0.008	22.663	0.027	0.027	0.000	0.000	0.000	0.000
19	A	554	CYS	0	-0.074	-0.045	22.606	0.030	0.030	0.000	0.000	0.000	0.000
20	A	555	SER	0	-0.029	-0.012	25.246	0.033	0.033	0.000	0.000	0.000	0.000
21	A	556	GLU	-1	-0.893	-0.952	27.143	-0.211	-0.211	0.000	0.000	0.000	0.000
22	A	557	ASN	0	-0.041	-0.019	28.416	0.029	0.029	0.000	0.000	0.000	0.000
23	A	558	ILE	0	0.040	0.019	28.165	0.016	0.016	0.000	0.000	0.000	0.000
24	A	559	SER	0	-0.013	-0.005	31.167	0.019	0.019	0.000	0.000	0.000	0.000
25	A	560	THR	0	-0.048	-0.023	33.105	0.009	0.009	0.000	0.000	0.000	0.000
26	A	561	LEU	0	-0.026	-0.009	32.496	0.011	0.011	0.000	0.000	0.000	0.000
27	A	562	LYS	1	0.870	0.936	35.526	0.102	0.102	0.000	0.000	0.000	0.000
28	A	563	LYS	1	0.962	0.986	37.467	0.115	0.115	0.000	0.000	0.000	0.000
29	A	564	THR	0	-0.032	-0.025	38.470	0.007	0.007	0.000	0.000	0.000	0.000
30	A	565	LEU	0	0.038	0.016	37.924	0.006	0.006	0.000	0.000	0.000	0.000
31	A	566	GLU	-1	-0.823	-0.901	41.464	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	567	SER	0	-0.082	-0.042	43.606	0.006	0.006	0.000	0.000	0.000	0.000
33	A	568	ASP	-1	-0.857	-0.927	43.817	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	569	CYS	0	-0.035	0.011	45.579	0.005	0.005	0.000	0.000	0.000	0.000
35	A	570	THR	0	-0.002	-0.009	47.338	0.005	0.005	0.000	0.000	0.000	0.000
36	A	571	LYS	1	0.861	0.917	47.245	0.087	0.087	0.000	0.000	0.000	0.000
37	A	572	LEU	0	-0.053	-0.001	48.460	0.003	0.003	0.000	0.000	0.000	0.000
38	A	573	PHE	0	0.015	0.009	49.384	0.002	0.002	0.000	0.000	0.000	0.000
39	A	574	SER	0	-0.084	-0.046	53.906	0.003	0.003	0.000	0.000	0.000	0.000
40	A	575	GLN	0	-0.044	-0.035	55.742	0.003	0.003	0.000	0.000	0.000	0.000
41	A	576	GLY	0	0.002	0.009	58.386	0.001	0.001	0.000	0.000	0.000	0.000
42	A	577	ILE	0	-0.016	0.005	55.867	0.002	0.002	0.000	0.000	0.000	0.000
43	A	578	GLY	0	0.034	0.010	54.622	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	579	GLY	0	0.000	-0.005	54.685	0.002	0.002	0.000	0.000	0.000	0.000
45	A	580	GLU	-1	-0.830	-0.914	53.361	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	581	GLN	0	-0.011	-0.029	51.351	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	582	ALA	0	-0.032	-0.017	49.593	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	583	GLN	0	0.004	-0.002	48.801	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	584	ALA	0	0.050	0.029	48.715	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	585	LYS	1	0.884	0.937	45.652	0.049	0.049	0.000	0.000	0.000	0.000
51	A	586	PHE	0	0.029	0.022	43.143	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	587	ASP	-1	-0.824	-0.911	43.884	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	588	SER	0	-0.038	-0.017	42.144	0.000	0.000	0.000	0.000	0.000	0.000
54	A	589	CYS	0	-0.058	-0.035	40.097	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	590	LEU	0	0.001	0.004	39.038	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	591	SER	0	0.009	0.002	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	592	ASP	-1	-0.909	-0.960	36.713	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	593	LEU	0	-0.038	-0.023	34.295	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	594	ALA	0	-0.010	-0.012	34.414	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	595	ALA	0	-0.015	-0.005	34.825	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	596	VAL	0	-0.016	-0.014	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	597	SER	0	0.033	0.016	29.927	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	598	ASN	0	-0.033	-0.013	30.161	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	599	LYS	1	0.950	0.978	28.310	0.069	0.069	0.000	0.000	0.000	0.000
65	A	600	PHE	0	0.022	0.007	23.985	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	601	ARG	1	0.887	0.939	25.114	0.145	0.145	0.000	0.000	0.000	0.000
67	A	602	ASP	-1	-0.929	-0.961	25.779	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	603	LEU	0	0.019	0.012	20.394	0.001	0.001	0.000	0.000	0.000	0.000
69	A	604	LEU	0	-0.029	-0.005	20.784	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	605	GLN	0	0.004	0.000	21.006	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	606	GLU	-1	-0.853	-0.924	20.708	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	607	GLY	0	0.039	0.019	17.735	0.008	0.008	0.000	0.000	0.000	0.000
73	A	608	LEU	0	-0.030	-0.030	16.990	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	609	THR	0	-0.004	-0.003	18.191	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	610	GLU	-1	-0.926	-0.945	16.146	0.021	0.021	0.000	0.000	0.000	0.000
76	A	611	LEU	0	-0.011	0.017	11.370	0.051	0.051	0.000	0.000	0.000	0.000
77	A	612	ASN	0	0.014	-0.011	14.149	0.032	0.032	0.000	0.000	0.000	0.000
78	A	613	SER	0	-0.053	-0.040	16.141	0.051	0.051	0.000	0.000	0.000	0.000
79	A	614	THR	0	-0.037	-0.031	11.006	0.098	0.098	0.000	0.000	0.000	0.000
80	A	615	ALA	0	-0.025	-0.017	9.956	0.121	0.121	0.000	0.000	0.000	0.000
81	A	616	ILE	0	-0.017	0.007	11.417	0.018	0.018	0.000	0.000	0.000	0.000
82	A	617	LYS	1	0.879	0.940	14.150	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	618	PRO	0	-0.027	-0.016	12.104	0.012	0.012	0.000	0.000	0.000	0.000
84	A	619	GLN	0	-0.052	-0.021	11.003	0.080	0.080	0.000	0.000	0.000	0.000
85	A	620	VAL	0	0.037	0.009	13.796	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	621	GLN	0	-0.057	-0.046	17.334	0.021	0.021	0.000	0.000	0.000	0.000
87	A	622	PRO	0	-0.020	-0.011	15.684	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	623	TRP	0	0.050	0.030	13.380	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	624	ILE	0	0.033	0.032	19.666	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	625	ASN	0	-0.030	-0.034	21.122	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	626	SER	0	-0.021	-0.015	21.467	0.001	0.001	0.000	0.000	0.000	0.000
92	A	627	PHE	0	-0.004	0.008	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	628	PHE	0	-0.041	-0.026	27.154	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	629	SER	0	-0.061	-0.024	26.976	0.003	0.003	0.000	0.000	0.000	0.000
95	A	630	VAL	0	0.011	0.029	27.926	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	631	SER	0	0.015	0.026	30.609	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	632	HIS	1	0.829	0.882	31.021	-0.088	-0.088	0.000	0.000	0.000	0.000
98	A	633	ASN	0	0.007	-0.006	36.182	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	634	ILE	0	-0.017	0.002	37.057	0.003	0.003	0.000	0.000	0.000	0.000
100	A	635	GLU	-1	-0.904	-0.944	40.315	0.047	0.047	0.000	0.000	0.000	0.000
101	A	636	GLU	-1	-0.890	-0.980	41.531	0.033	0.033	0.000	0.000	0.000	0.000
102	A	637	GLU	-1	-0.966	-0.943	41.395	0.052	0.052	0.000	0.000	0.000	0.000
103	A	638	GLU	-1	-0.731	-0.885	37.411	0.063	0.063	0.000	0.000	0.000	0.000
104	A	639	PHE	0	-0.041	-0.026	37.223	0.000	0.000	0.000	0.000	0.000	0.000
105	A	640	ASN	0	-0.076	-0.067	37.805	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	641	ASP	-1	-0.898	-0.935	35.575	0.058	0.058	0.000	0.000	0.000	0.000
107	A	642	TYR	0	-0.137	-0.102	33.341	0.004	0.004	0.000	0.000	0.000	0.000
108	A	643	GLU	-1	-0.890	-0.930	33.370	0.017	0.017	0.000	0.000	0.000	0.000
109	A	644	ALA	0	-0.081	-0.026	34.749	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	645	ASN	0	-0.080	-0.049	30.554	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	646	ASP	-1	-0.772	-0.890	27.938	0.059	0.059	0.000	0.000	0.000	0.000
112	A	647	PRO	0	-0.036	-0.004	28.143	0.008	0.008	0.000	0.000	0.000	0.000
113	A	648	TRP	0	-0.062	-0.049	23.644	0.007	0.007	0.000	0.000	0.000	0.000
114	A	649	VAL	0	-0.022	-0.008	24.571	0.001	0.001	0.000	0.000	0.000	0.000
115	A	650	GLN	0	0.030	0.011	24.946	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	651	GLN	0	0.023	0.011	18.705	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	652	PHE	0	-0.005	-0.007	20.116	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	653	ILE	0	-0.018	-0.016	20.402	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	654	LEU	0	0.037	0.030	19.620	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	655	ASN	0	-0.036	-0.013	16.419	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	656	LEU	0	-0.055	-0.034	15.989	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	657	GLU	-1	-0.877	-0.947	17.694	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	658	GLN	0	-0.024	0.003	11.736	0.005	0.005	0.000	0.000	0.000	0.000
124	A	659	GLN	0	0.027	0.022	10.439	-0.160	-0.160	0.000	0.000	0.000	0.000
125	A	660	MET	0	-0.017	-0.009	14.507	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	661	ALA	0	0.013	0.006	17.007	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	662	GLH	0	-0.031	-0.026	8.530	0.058	0.058	0.000	0.000	0.000	0.000
128	A	663	PHE	0	0.005	-0.028	12.349	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	664	LYS	1	0.902	0.948	16.072	0.229	0.229	0.000	0.000	0.000	0.000
130	A	665	ALA	0	-0.022	0.001	16.416	0.017	0.017	0.000	0.000	0.000	0.000
131	A	666	SER	0	-0.037	-0.015	14.632	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	667	LEU	0	-0.062	-0.019	15.356	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	668	SER	0	0.038	0.021	18.966	0.037	0.037	0.000	0.000	0.000	0.000
134	A	669	PRO	0	0.035	-0.008	22.465	0.000	0.000	0.000	0.000	0.000	0.000
135	A	670	VAL	0	0.049	0.036	24.926	0.012	0.012	0.000	0.000	0.000	0.000
136	A	671	ILE	0	0.031	0.017	18.894	0.018	0.018	0.000	0.000	0.000	0.000
137	A	672	TYR	0	0.003	0.001	19.652	0.013	0.013	0.000	0.000	0.000	0.000
138	A	673	ASP	-1	-0.870	-0.942	21.315	-0.173	-0.173	0.000	0.000	0.000	0.000
139	A	674	SER	0	-0.063	-0.016	22.939	0.035	0.035	0.000	0.000	0.000	0.000
140	A	675	LEU	0	0.002	0.000	16.167	0.030	0.030	0.000	0.000	0.000	0.000
141	A	676	THR	0	0.058	0.008	20.715	0.035	0.035	0.000	0.000	0.000	0.000
142	A	677	GLY	0	-0.012	0.009	22.188	0.033	0.033	0.000	0.000	0.000	0.000
143	A	678	LEU	0	0.000	0.004	21.073	0.031	0.031	0.000	0.000	0.000	0.000
144	A	679	MET	0	0.004	0.009	16.955	0.017	0.017	0.000	0.000	0.000	0.000
145	A	680	THR	0	-0.019	-0.022	21.309	0.029	0.029	0.000	0.000	0.000	0.000
146	A	681	SER	0	-0.031	-0.031	24.698	0.014	0.014	0.000	0.000	0.000	0.000
147	A	682	LEU	0	0.000	0.014	18.800	0.020	0.020	0.000	0.000	0.000	0.000
148	A	683	VAL	0	0.020	0.008	21.839	0.025	0.025	0.000	0.000	0.000	0.000
149	A	684	ALA	0	0.013	0.015	24.013	0.015	0.015	0.000	0.000	0.000	0.000
150	A	685	VAL	0	-0.011	-0.014	25.879	0.011	0.011	0.000	0.000	0.000	0.000
151	A	686	GLU	-1	-0.828	-0.925	22.148	0.166	0.166	0.000	0.000	0.000	0.000
152	A	687	LEU	0	0.017	0.015	25.513	0.011	0.011	0.000	0.000	0.000	0.000
153	A	688	GLU	-1	-0.789	-0.871	27.446	0.055	0.055	0.000	0.000	0.000	0.000
154	A	689	LYS	1	0.873	0.944	25.740	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	690	VAL	0	-0.031	-0.004	26.830	0.004	0.004	0.000	0.000	0.000	0.000
156	A	691	VAL	0	0.051	0.039	29.077	0.000	0.000	0.000	0.000	0.000	0.000
157	A	692	LEU	0	-0.030	-0.023	32.230	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	693	LYS	1	0.883	0.951	27.005	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	694	SER	0	-0.017	-0.011	31.899	0.007	0.007	0.000	0.000	0.000	0.000
160	A	695	THR	0	-0.036	-0.014	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	696	PHE	0	-0.013	-0.016	34.100	0.001	0.001	0.000	0.000	0.000	0.000
162	A	697	ASN	0	0.035	0.026	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	698	ARG	1	0.831	0.884	41.510	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	699	LEU	0	0.035	0.030	40.959	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	700	GLY	0	0.063	0.032	37.989	0.000	0.000	0.000	0.000	0.000	0.000
166	A	701	GLY	0	-0.016	-0.020	37.324	0.001	0.001	0.000	0.000	0.000	0.000
167	A	702	LEU	0	-0.005	0.009	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	703	GLN	0	-0.009	-0.020	32.420	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	704	PHE	0	0.007	-0.006	31.509	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	705	ASP	-1	-0.835	-0.886	34.220	0.009	0.009	0.000	0.000	0.000	0.000
171	A	706	LYS	1	0.849	0.939	34.983	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	707	GLU	-1	-0.768	-0.849	30.346	0.059	0.059	0.000	0.000	0.000	0.000
173	A	708	LEU	0	-0.017	-0.012	30.434	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	709	ARG	1	0.824	0.875	31.540	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	710	SER	0	-0.014	-0.011	29.913	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	711	LEU	0	0.014	0.015	24.666	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	712	ILE	0	-0.005	-0.004	27.681	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	713	ALA	0	-0.010	0.014	29.989	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	714	TYR	0	0.083	0.038	21.685	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	715	LEU	0	0.021	0.007	23.170	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	716	THR	0	-0.087	-0.066	26.418	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	717	THR	0	-0.099	-0.049	26.621	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	718	VAL	0	-0.007	0.002	22.517	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	719	THR	0	-0.017	0.005	24.969	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	720	THR	0	0.027	0.026	27.284	0.009	0.009	0.000	0.000	0.000	0.000
186	A	721	TRP	0	0.060	0.004	30.900	0.008	0.008	0.000	0.000	0.000	0.000
187	A	722	THR	0	-0.019	-0.007	31.340	0.009	0.009	0.000	0.000	0.000	0.000
188	A	723	ILE	0	0.010	0.013	28.596	0.010	0.010	0.000	0.000	0.000	0.000
189	A	724	ARG	1	0.960	0.972	31.395	0.053	0.053	0.000	0.000	0.000	0.000
190	A	725	ASP	-1	-0.808	-0.887	34.891	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	726	LYS	1	0.812	0.917	27.101	0.070	0.070	0.000	0.000	0.000	0.000
192	A	727	PHE	0	0.052	0.017	26.949	0.009	0.009	0.000	0.000	0.000	0.000
193	A	728	ALA	0	0.002	0.027	32.681	0.005	0.005	0.000	0.000	0.000	0.000
194	A	729	ARG	1	0.753	0.822	34.509	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	730	LEU	0	0.059	0.036	29.821	0.002	0.002	0.000	0.000	0.000	0.000
196	A	731	SER	0	0.000	-0.010	34.451	0.001	0.001	0.000	0.000	0.000	0.000
197	A	732	GLN	0	0.005	0.011	36.880	0.004	0.004	0.000	0.000	0.000	0.000
198	A	733	MET	0	-0.019	-0.010	35.462	0.003	0.003	0.000	0.000	0.000	0.000
199	A	734	ALA	0	0.042	0.027	36.462	0.003	0.003	0.000	0.000	0.000	0.000
200	A	735	THR	0	-0.009	-0.006	38.346	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	736	ILE	0	-0.022	-0.013	41.440	0.000	0.000	0.000	0.000	0.000	0.000
202	A	737	LEU	0	-0.032	-0.016	37.042	0.001	0.001	0.000	0.000	0.000	0.000
203	A	738	ASN	0	-0.026	-0.019	39.438	0.001	0.001	0.000	0.000	0.000	0.000
204	A	739	LEU	0	-0.038	0.017	43.100	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	740	GLU	-1	-0.774	-0.876	46.576	0.030	0.030	0.000	0.000	0.000	0.000
206	A	741	ARG	1	0.891	0.937	49.248	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	742	VAL	0	0.054	0.027	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	743	THR	0	-0.020	-0.033	50.333	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	744	GLU	-1	-0.778	-0.852	49.473	0.020	0.020	0.000	0.000	0.000	0.000
210	A	745	ILE	0	0.021	0.016	46.127	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	746	LEU	0	-0.074	-0.049	49.582	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	747	ASP	-1	-0.887	-0.930	52.094	0.014	0.014	0.000	0.000	0.000	0.000
213	A	748	TYR	0	-0.069	-0.048	47.973	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	749	TRP	0	-0.019	-0.004	45.558	0.000	0.000	0.000	0.000	0.000	0.000
215	A	750	GLY	0	0.024	0.013	50.263	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	751	PRO	0	-0.029	-0.010	52.220	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	752	ASN	0	-0.036	-0.032	53.364	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	753	SER	0	-0.048	-0.018	48.700	0.001	0.001	0.000	0.000	0.000	0.000
219	A	754	GLY	0	0.032	0.015	49.465	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	755	PRO	0	-0.042	-0.023	47.733	0.000	0.000	0.000	0.000	0.000	0.000
221	A	756	LEU	0	-0.030	0.001	42.702	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	757	THR	0	0.009	0.002	44.184	0.001	0.001	0.000	0.000	0.000	0.000
223	A	758	TRP	0	-0.015	-0.031	42.722	0.001	0.001	0.000	0.000	0.000	0.000
224	A	759	ARG	1	0.807	0.874	36.672	0.003	0.003	0.000	0.000	0.000	0.000
225	A	760	LEU	0	-0.012	0.007	38.011	0.003	0.003	0.000	0.000	0.000	0.000
226	A	761	THR	0	0.004	-0.037	41.395	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	762	PRO	0	0.043	0.004	43.790	0.002	0.002	0.000	0.000	0.000	0.000
228	A	763	ALA	0	-0.052	-0.024	43.427	0.001	0.001	0.000	0.000	0.000	0.000
229	A	764	GLU	-1	-0.701	-0.804	38.131	0.046	0.046	0.000	0.000	0.000	0.000
230	A	765	VAL	0	0.015	0.014	41.314	0.002	0.002	0.000	0.000	0.000	0.000
231	A	766	ARG	1	0.920	0.950	43.718	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	767	GLN	0	-0.008	0.001	36.573	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	768	VAL	0	0.044	0.013	38.337	0.003	0.003	0.000	0.000	0.000	0.000
234	A	769	LEU	0	-0.019	-0.013	40.634	0.001	0.001	0.000	0.000	0.000	0.000
235	A	770	ALA	0	-0.045	-0.024	42.296	0.000	0.000	0.000	0.000	0.000	0.000
236	A	771	LEU	0	-0.023	0.010	36.742	0.002	0.002	0.000	0.000	0.000	0.000
237	A	772	ARG	1	0.711	0.833	40.352	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	773	ILE	0	0.016	0.007	42.134	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	774	ASP	-1	-0.832	-0.887	44.049	0.047	0.047	0.000	0.000	0.000	0.000
240	A	775	PHE	0	-0.062	-0.030	46.146	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	776	ARG	1	0.951	0.980	47.982	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	777	SER	0	0.042	-0.007	48.558	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	778	GLU	-1	-0.874	-0.930	49.811	0.047	0.047	0.000	0.000	0.000	0.000
244	A	779	ASP	-1	-0.846	-0.937	52.524	0.033	0.033	0.000	0.000	0.000	0.000
245	A	780	ILE	0	0.008	0.008	46.267	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	781	LYS	1	0.850	0.911	48.804	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	782	ARG	1	0.879	0.957	51.850	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	783	LEU	0	-0.024	0.002	49.919	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	784	ARG	1	0.930	0.969	53.329	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	785	LEU	0	0.032	0.037	48.112	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:536:SER)